2-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide

• ChemBase编号: 831642
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: C(=O)(N1C(CN(CC1)c1ccccc1)C)Nc1scnn1
• Canonical SMILES: CC1CN(CCN1C(=O)Nc1nncs1)c1ccccc1
• InChI: InChI=1S/C14H17N5OS/c1-11-9-18(12-5-3-2-4-6-12)7-8-19(11)14(20)16-13-17-15-10-21-13/h2-6,10-11H,7-9H2,1H3,(H,16,17,20)
• InChIKey: QXPNHRPUEWUOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
• 别名: 2-methyl-4-phenyl-N-1,3,4-thiadiazol-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.196827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9336463
• LogD (pH = 7.4): 1.9381493
• Log P: 1.9388736
• 摩尔折射率: 85.163 cm^3
• 极化性: 30.684175 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2